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[ CAS No. 1956437-80-1 ] {[proInfo.proName]}

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Chemical Structure| 1956437-80-1
Chemical Structure| 1956437-80-1
Structure of 1956437-80-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1956437-80-1 ]

CAS No. :1956437-80-1 MDL No. :MFCD24424960
Formula : C10H16ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UKXUVOAXVRXVQT-FJXQXJEOSA-N
M.W : 217.69 Pubchem ID :121225743
Synonyms :

Calculated chemistry of [ 1956437-80-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.87
TPSA : 44.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.257 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.153 mg/ml ; 0.000704 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.406 mg/ml ; 0.00187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 1956437-80-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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